Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 126, Issue -, Pages 52-58Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2016.09.019
Keywords
Intrinsic defects; Monolayer SnS2; Density functional theory; Electronic properties; Magnetic properties
Categories
Funding
- National Natural Science Foundation of China [51572190, 11247224]
- High Performance Computing Center of Tianjin University, China
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The effect of intrinsic defects on the structural, electronic and magnetic properties of monolayer SnS2 has been studied using density functional theory. Among the possible intrinsic defects, S vacancy is the most energetically favorable intrinsic defect under the Sn-rich condition, while S-on-Sn anti-site defect is most likely to form under the S-rich condition. Besides, S-on-Sn anti-site defect can realize p-type semiconductor behavior. Additionally, Sn vacancy, Sn-on-S anti-site and S adsorption on the top of S atom from the upper triple layer defects can induce magnetism, which originates mainly from the nearest-neighbor S atoms close to the Sn vacancy, Sn substitutional atom and S adatom, respectively. Moreover, the room temperature ferromagnetism is possible to be realized in monolayer SnS2 with S adsorption on the top of S atom from the upper triple layer defects. These predictions give a new path to explore monolayer SnS2-based magnetic nanomaterials. (C) 2016 Elsevier B.V. All rights reserved.
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